8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 317415
• 分子式: C20H26ClN3O
• 平均质量: 359.89294
• 单一同位素质量: 359.17644015
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C20H26ClN3O/c1-3-24-13-20(11-19(24)25)6-8-23(9-7-20)12-18-14(2)16-10-15(21)4-5-17(16)22-18/h4-5,10,22H,3,6-9,11-13H2,1-2H3
• InChIKey: RCGJMVQQXQSQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 16.652098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16994262
• LogD (pH = 7.4): 1.5386218
• Log P: 2.8476543
• 摩尔折射率: 102.7204 cm^3
• 极化性: 40.693264 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.75
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3